[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C16H23N3O5 — CID 119663992

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-23-15-4-3-12(11-14(15)19(21)22)16(20)18-8-5-13(6-9-18)24-10-2-7-17/h3-4,11,13H,2,5-10,17H2,1H3
InChIKeyCKVJUROOJYRACV-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.57
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 119663992) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID119663992
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-23-15-4-3-12(11-14(15)19(21)22)16(20)18-8-5-13(6-9-18)24-10-2-7-17/h3-4,11,13H,2,5-10,17H2,1H3
InChIKeyCKVJUROOJYRACV-UHFFFAOYSA-N
XLogP1.57
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 119663992) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is CKVJUROOJYRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-23-15-4-3-12(11-14(15)19(21)22)16(20)18-8-5-13(6-9-18)24-10-2-7-17/h3-4,11,13H,2,5-10,17H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 337.38 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 119663992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).